8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran

C48H30O — CID 167406880

About 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran

8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 167406880) has the molecular formula C48H30O and a molecular weight of 635.85 g/mol. Its IUPAC name is 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 167406880
• Molecular Formula: C48H30O
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.31
• IUPAC Name: 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cccc5oc6ccc(-c7ccc8ccccc8c7)cc6c45)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-12-33(13-3-1)46-39-15-6-8-17-41(39)47(42-18-9-7-16-40(42)46)34-24-22-32(23-25-34)38-19-10-20-45-48(38)43-30-37(27-28-44(43)49-45)36-26-21-31-11-4-5-14-35(31)29-36/h1-30H/i1D,2D,3D,6D,7D,8D,9D,12D,13D,15D,16D,17D,18D
• InChIKey: PGZORBTXIZIKMA-OTVLLMNCSA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.85
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran (CID 167406880) is 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran.

What is the SMILES notation for 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran?

The canonical SMILES for 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cccc5oc6ccc(-c7ccc8ccccc8c7)cc6c45)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran?

The InChIKey is PGZORBTXIZIKMA-OTVLLMNCSA-N. The full InChI is InChI=1S/C48H30O/c1-2-12-33(13-3-1)46-39-15-6-8-17-41(39)47(42-18-9-7-16-40(42)46)34-24-22-32(23-25-34)38-19-10-20-45-48(38)43-30-37(27-28-44(43)49-45)36-26-21-31-11-4-5-14-35(31)29-36/h1-30H/i1D,2D,3D,6D,7D,8D,9D,12D,13D,15D,16D,17D,18D.

What are the key properties of 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran?

8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 635.85 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-naphthalen-2-yl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 167406880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).